Sync updates with draft PR #386. \n- Added pytensor.function for bfgs…

…_sample

pymc_experimental/inference/pathfinder/pathfinder.py

@@ -302,7 +302,8 @@ def bfgs_sample(
     alpha,
     beta,
     gamma,
-    random_seed: RandomSeed | None = None,
+    # random_seed: RandomSeed | None = None,
+    rng,
 ):
     # batch: L = 8
     # alpha_l: (N,)         => (L, N)
@@ -315,7 +316,7 @@ def bfgs_sample(
     # logdensity: (M,)      => (L, M)
     # theta: (J, N)
 
-    rng = pytensor.shared(np.random.default_rng(seed=random_seed))
+    # rng = pytensor.shared(np.random.default_rng(seed=random_seed))
 
     def batched(x, g, alpha, beta, gamma):
         var_list = [x, g, alpha, beta, gamma]
@@ -380,6 +381,64 @@ def compute_logp(logp_func, arr):
     return np.where(np.isnan(logP), -np.inf, logP)
 
 
+_x = pt.matrix("_x", dtype="float64")
+_g = pt.matrix("_g", dtype="float64")
+_alpha = pt.matrix("_alpha", dtype="float64")
+_beta = pt.tensor3("_beta", dtype="float64")
+_gamma = pt.tensor3("_gamma", dtype="float64")
+_epsilon = pt.scalar("_epsilon", dtype="float64")
+_maxcor = pt.iscalar("_maxcor")
+_alpha, _S, _Z, _update_mask = alpha_recover(_x, _g, epsilon=_epsilon)
+_beta, _gamma = inverse_hessian_factors(_alpha, _S, _Z, _update_mask, J=_maxcor)
+
+_num_elbo_draws = pt.iscalar("_num_elbo_draws")
+_dummy_rng = pytensor.shared(np.random.default_rng(), name="_dummy_rng")
+_phi, _logQ_phi = bfgs_sample(
+    num_samples=_num_elbo_draws,
+    x=_x,
+    g=_g,
+    alpha=_alpha,
+    beta=_beta,
+    gamma=_gamma,
+    rng=_dummy_rng,
+)
+
+_num_draws = pt.iscalar("_num_draws")
+_x_lstar = pt.dvector("_x_lstar")
+_g_lstar = pt.dvector("_g_lstar")
+_alpha_lstar = pt.dvector("_alpha_lstar")
+_beta_lstar = pt.dmatrix("_beta_lstar")
+_gamma_lstar = pt.dmatrix("_gamma_lstar")
+
+
+_psi, _logQ_psi = bfgs_sample(
+    num_samples=_num_draws,
+    x=_x_lstar,
+    g=_g_lstar,
+    alpha=_alpha_lstar,
+    beta=_beta_lstar,
+    gamma=_gamma_lstar,
+    rng=_dummy_rng,
+)
+
+alpha_recover_compiled = pytensor.function(
+    inputs=[_x, _g, _epsilon],
+    outputs=[_alpha, _S, _Z, _update_mask],
+)
+inverse_hessian_factors_compiled = pytensor.function(
+    inputs=[_alpha, _S, _Z, _update_mask, _maxcor],
+    outputs=[_beta, _gamma],
+)
+bfgs_sample_compiled = pytensor.function(
+    inputs=[_num_elbo_draws, _x, _g, _alpha, _beta, _gamma],
+    outputs=[_phi, _logQ_phi],
+)
+bfgs_sample_lstar_compiled = pytensor.function(
+    inputs=[_num_draws, _x_lstar, _g_lstar, _alpha_lstar, _beta_lstar, _gamma_lstar],
+    outputs=[_psi, _logQ_psi],
+)
+
+
 def single_pathfinder(
     model,
     num_draws: int,
@@ -423,47 +482,46 @@ def neg_dlogp_func(x):
         maxls=maxls,
     )
 
-    # x_full, g_full: (L+1, N)
-    x_full = pt.as_tensor(lbfgs_history.x, dtype="float64")
-    g_full = pt.as_tensor(lbfgs_history.g, dtype="float64")
+    # x, g: (L+1, N)
+    x = lbfgs_history.x
+    g = lbfgs_history.g
+    alpha, S, Z, update_mask = alpha_recover_compiled(x, g, epsilon)
+    beta, gamma = inverse_hessian_factors_compiled(alpha, S, Z, update_mask, maxcor)
 
     # ignore initial point - x, g: (L, N)
-    x = x_full[1:]
-    g = g_full[1:]
-
-    alpha, S, Z, update_mask = alpha_recover(x_full, g_full, epsilon=epsilon)
-    beta, gamma = inverse_hessian_factors(alpha, S, Z, update_mask, J=maxcor)
-
-    phi, logQ_phi = bfgs_sample(
-        num_samples=num_elbo_draws,
-        x=x,
-        g=g,
-        alpha=alpha,
-        beta=beta,
-        gamma=gamma,
-        random_seed=pathfinder_seed,
+    x = x[1:]
+    g = g[1:]
+
+    rng = pytensor.shared(np.random.default_rng(pathfinder_seed), borrow=True)
+    phi, logQ_phi = bfgs_sample_compiled.copy(swap={_dummy_rng: rng})(
+        num_elbo_draws,
+        x,
+        g,
+        alpha,
+        beta,
+        gamma,
     )
 
     # .vectorize is slower than apply_along_axis
-    logP_phi = compute_logp(logp_func, phi.eval())
-    logQ_phi = logQ_phi.eval()
+    logP_phi = compute_logp(logp_func, phi)
+    # logQ_phi = logQ_phi.eval()
     elbo = (logP_phi - logQ_phi).mean(axis=-1)
     lstar = np.argmax(elbo)
 
     # BUG: elbo may all be -inf for all l in L. So np.argmax(elbo) will return 0 which is wrong. Still, this won't affect the posterior samples in the multipath Pathfinder scenario because of PSIS/PSIR step. However, the user is left unaware of a failed Pathfinder run.
     # TODO: handle this case, e.g. by warning of a failed Pathfinder run and skip the following bfgs_sample step to save time.
 
-    psi, logQ_psi = bfgs_sample(
-        num_samples=num_draws,
-        x=x[lstar],
-        g=g[lstar],
-        alpha=alpha[lstar],
-        beta=beta[lstar],
-        gamma=gamma[lstar],
-        random_seed=sample_seed,
+    rng.set_value(np.random.default_rng(sample_seed), borrow=True)
+    psi, logQ_psi = bfgs_sample_lstar_compiled.copy(swap={_dummy_rng: rng})(
+        num_draws,
+        x[lstar],
+        g[lstar],
+        alpha[lstar],
+        beta[lstar],
+        gamma[lstar],
     )
-    psi = psi.eval()
-    logQ_psi = logQ_psi.eval()
+    # psi = psi.eval()
+    # logQ_psi = logQ_psi.eval()
     logP_psi = compute_logp(logp_func, psi)
     # psi: (1, M, N)
     # logP_psi: (1, M)